Molecule

ID:45489

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O
Molecular Mass
224.68672
Exact Mass
224.07164073
Charge
0
InChI
InChI=1S/C11H13ClN2O/c12-9-6-8(13)4-5-10(9)14-11(15)7-2-1-3-7/h4-7H,1-3,13H2,(H,14,15)
InChIKey
VGOLPVOQEBTYDX-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1ccc(cc1Cl)N
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)Cl)C1CCC1
Calculated Properties
JChem
Acid pKa
13.509501
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2073405
LogD (pH = 7.4)
2.2104003
Log P
2.2104397
Molar Refractivity
62.4264
Polarizability
23.03717
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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